3-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase ID: 780494
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1cccnc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c24-21(18-10-9-16-5-1-2-6-17(16)13-18)19-7-4-12-23(15-19)27(25,26)20-8-3-11-22-14-20/h1-3,5-6,8-11,13-14,19H,4,7,12,15H2
• InChIKey: JMKFPXIUZSVPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC Traditional name: 3-[3-(naphthalene-2-carbonyl)piperidin-1-ylsulfonyl]pyridine
• Synonyms: 2-naphthyl[1-(3-pyridinylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.163866
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7816753
• LogD (pH = 7.4): 2.7816901
• Log P: 2.7816901
• Molar Refractivity: 104.3476 cm^3
• Polarizability: 42.17498 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -3.88
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3